Diversity-oriented synthesis (DOS) aims to efficiently generate collections of small molecules with diverse appendages, functional groups, stereochemistry and skeletons, thus yielding diverse biological activities capable of modulating a wide variety of biological processes. In this review, we discussed the common strategies employed in DOS with specific examples from recent literature, including reagent-based approach, substrate-based approach, build-couple-pair strategy and privileged substructure-based DOS. The application of some DOS libraries in drug discovery is also presented.
Drug Design ; Drug Discovery ; Small Molecule Libraries

This paper introduces an automatic control system for the cylindrical rotating medicine-storage which is composed of a microcontroller, a motion control chip, a motor driver, the memory, the watch dog, etc. This system is able to restore a larger amount of medicine, and the user can take the medicine more quickly, more accurately and more easily.
Automation ; instrumentation ; Drug Storage ; Equipment Design ; Pharmacies ; Software Design

The reduce of bioactivity and augment of the side effect of single-target drugs is generated by the multi-factorial properties of the pathogenesis of disease, which could be solved by the multi-target drugs. The problems and its solution of the design of the multi-target drugs were discussed in this paper, at the same time, the design of the multi-target drugs by pharmacophore model method is presented.
Computer-Aided Design ; Drug Combinations ; Drug Delivery Systems ; methods ; Drug Design ; Humans ; Signal Transduction ; drug effects

Many specific therapeutic antibody drugs have been developed for different indications. In drug development, it has been found that the antibody isotype framework can not only affect the physical and chemical properties of therapeutic antibodies, but also influence the activity and therapeutic effect. As a result, IgG isotype selection should be considered carefully in antibody drug development strategies. Because of the unique biological characteristics, IgG4 isotype has been used in some therapeutic antibodies for which effector functions are not desired. In order to provide new ideas for the development of antibody drugs, the research and application progress of IgG4 isotype in therapeutic antibody drug development has been reviewed.
Drug Design ; Humans ; Immunoglobulin G ; chemistry ; pharmacology

As an advanced concept in international pharmaceutical research,quality by design( QbD) can fulfill the strategic requirements of drug quality from testing to design. In this paper,the extraction process of Yanggong Prescription which was the modified Siwu Decoction was optimized based on QbD concept. With the extraction amount of solid matter,the content of ferulic acid and the content of paeoniflorin as critical quality attributes( CQAs),the failure mode and effect analysis( FMEA) was used to screen potential critical process parameters( p CPPs). The mathematical model was established by Box-Behnken experimental design to investigate the interaction between critical process parameters( CPPs) and CQAs. Then the design space for the extraction process of Yanggong Prescription was further established and optimized. Analysis of variance showed that the variance of all models was significant( P<0. 01),and the lack-of-fit value was not significant,indicating that the model was statistically significant. The relationship between various factors and the response values could be functionalized by the established models. Finally,through the optimization of the design space,the optimum extraction process of Yanggong Prescription was obtained as follows: 3 extraction times,122 minutes extraction,and 7 times of water adding. The extraction process of Yanggong Prescription based on the QbD concept was robust and reliable,which would provide guidance for the process development and quality control of its formulations.
Drug Compounding ; Quality Control ; Research Design ; Water

In the process of new drug discovery, the application of virtual screening can enrich active compounds, reduce the cost of drug screening, and increase the feasibility of drug screening. Therefore virtual screening technology has become an important approach for new drug discovery. As virtual screening and bioactivity screening possess different advantages, their combination can effectively promote new drug discovery. In the present paper, the application and the trend of removal of non-drug compounds, removal of false positive compounds, pharmacophore searching, molecular docking, and molecular similarity in the process of drug discovery are introduced in order to obtain more benefit from virtual screening strategy for new drug discovery.
Drug Design ; Drug Discovery ; Drug Evaluation, Preclinical ; Models, Molecular

Dendrimers are hyperbranched, monodisperse and three dimensional macromolecules, which consist of an apolar core and polar shell have been referred to as "unimolecular micelles". This paper briefly describes the development and structural characteristics of dendrimers and also explains the feature of dendrimers as drug carrier and the dendrimer-drug interactions in details. Recently, dendrimers, which have attracted increasing attention for their applications in many fields such as drug targeted delivery systems and gene transfection, are becoming potential novel carriers.
Dendrimers ; chemistry ; Drug Delivery Systems ; Drug Design ; Polyamines ; chemistry

The emerging of network pharmacology and polypharmacology forces the scientists to recognize and explore new mechanisms of existing drugs. The drug target prediction can play a key significance on the elucidation of the molecular mechanism of drugs and drug reposition. In this paper, we systematically review the existing approaches to the prediction of biological targets of small molecule based on chemoinformatics, including ligand-based prediction, receptor-based prediction and data mining-based prediction. We also depict the strength of these methods as well as their applications, and put forward their developing direction.
Computational Biology ; Data Mining ; Drug Delivery Systems ; Drug Design ; Ligands

With the advances in medicine, people have deeply understood the complex pathogenesis of diseases. Revealing the mechanism of action and therapeutic effect of drugs from an overall perspective has become the top priority of drug design. However, the traditional drug design methods cannot meet the current needs. In recent years, with the rapid development of systems biology, a variety of new technologies including metabolomics, genomics, and proteomics have been used in drug research and development. As a bridge between traditional pharmaceutical theory and modern science, computer-aided drug design(CADD) can shorten the drug development cycle and improve the success rate of drug design. The application of systems biology and CADD provides a methodological basis and direction for revealing the mechanism and action of drugs from an overall perspective. This paper introduces the research and application of systems biology in CADD from different perspectives and proposes the development direction, providing reference for promoting the application.
Humans ; Systems Biology ; Drug Design ; Drug Development ; Genomics ; Medicine

Child ; Clinical Trials as Topic ; Drug Design ; Drugs, Investigational ; Humans ; Research Design